DFT Global Optimization of Gas-Phase Subnanometer Ru–Pt Clusters | Zendy

İlker Demiroğlu | Zendy; Kezi Yao | Zendy; Heider A. Abdulhussein | Zendy; Roy L. Johnston | Zendy

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DFT Global Optimization of Gas-Phase Subnanometer Ru–Pt Clusters

Author(s) -

İlker Demiroğlu,

Kezi Yao,

Heider A. Abdulhussein,

Roy L. Johnston

Publication year - 2016

Publication title -

the journal of physical chemistry c

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.401

H-Index - 289

eISSN - 1932-7455

pISSN - 1932-7447

DOI - 10.1021/acs.jpcc.6b11329

Subject(s) - mixing (physics) , binary number , gas phase , phase (matter) , materials science , coordination number , range (aeronautics) , ruthenium , bond length , core (optical fiber) , crystallography , chemical physics , nanotechnology , chemistry , crystal structure , physics , catalysis , mathematics , ion , biochemistry , arithmetic , organic chemistry , quantum mechanics , composite material

The global optimization of subnanometer Ru–Pt binary nanoalloys in the size range 2–8 atoms is systematically investigated using the Birmingham Parallel Genetic Algorithm (BPGA). The effect of size and composition on the structures, stabilities and mixing properties of Ru–Pt nanoalloys are discussed. The results revealed that the maximum mixing tendency is achieved for 40–50% Ru compositions. Global minimum structures show that the Ru atoms prefer to occupy central and core positions and maximize coordination number and the number of strong Ru–Ru bonds.

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